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MMsINC code: MMs00476494

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

OC(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3795 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.64429	SlogP: 0.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0457333	Sterimol/B1: 2.25125	Sterimol/B2: 3.12351	Sterimol/B3: 3.72635
Sterimol/B4: 5.40978	Sterimol/L: 14.4433

Surface and Volume Properties
Accessible surface: 431.337	Positive charged surface: 201.663	Negative charged surface: 229.674	Volume: 200.25
Hydrophobic surface: 202.865	Hydrophilic surface: 228.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00476495
AURORAFEINCHEMIE-ZINC05840774